task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(N2CCN(C(=O)COc3cccc(F)c3)CC2)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCNC(=O)NCCOCC(F)(F)F
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCNS(=O)(=O)[C@H]1CCN(CN2C(=O)C[C@H]2c2ccccc2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1C
Fragment 2: [5*][NH+](CC)CC
### Response:
CC[NH+](CC)C(C)(C)[C@@H](O)c1ccc(F)cc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(S(=O)(N2CCN(CC2)C([C@@H](NS(=O)(Cc2ccccc2)=O)C)=O)=O)sc1C
### Response:
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)NS(=O)(=O)Cc3ccccc3)CC2)s1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)c1cncc(N(CCC(=O)[O-])C(C)C)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cccc(CSc2nnc(NC(=O)CC(C)C)s2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-n2nnnc2SCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(Cn1cc(C(F)(F)F)ccc1=O)NNC(=O)c1c[nH]c2ccccc12
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(CC(=O)c1cccc(c1)Br)c1c(cc(cc1)F)Br
### Response:
O=C(COc1ccc(F)cc1Br)c1cccc(Br)c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ncc(Br)cc2[nH]1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(/C=C/c1cccs1)NC[C@@H]1CCC(=O)N1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc(N2CCN(CC(=O)Nc3cc(C)ccc3C)C[C@@H]2C)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(=O)NCCNC(=O)Nc2cnn(c2)C[C@H]2OCCC2)ccco1
### Response:
O=C(NCCNC(=O)c1ccco1)Nc1cnn(C[C@@H]2CCCO2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1cc(F)ccc1Cl)c1nccc2ccccc12
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccnc1[14*]
Fragment 2: [5*]N1CC[NH+]2CCCC[C@@H]2C1
### Response:
c1cnc(N2CC[NH+]3CCCC[C@@H]3C2)c(C[NH2+]C2CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1CNc1cc(Cl)ccc1C(=O)N1CCCC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](NC(=O)NCc1cc(C#N)ccc1F)C(=O)N1CCOCC1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)c1ccc(/C=N\NC(=O)Nc2cccc(Cl)c2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COS(=O)(=O)c1ccc(Cl)c2ccccc12
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc2c(cc1S(=O)(=O)[C@H](C)CC(=O)N1CCC[C@@H]3CCCC[C@@H]31)OCC(=O)N2
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@@H]([8*])CC
Fragment 2: [16*]c1c(C)nn(C)c1C
### Response:
CC[C@@H](NC[C@H]1C[C@H](O)C[NH+]1Cc1ccccc1)c1c(C)nn(C)c1C |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCCN(S(=O)(=O)c3c(F)cccc3F)C2)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@H]([8*])O
Fragment 2: [1*]C(=O)C1C(C)(C)C1(C)C
### Response:
CC1(C)C(C(=O)NC[C@@H](O)c2ccccc2)C1(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)ccc(C(NC(CC)(CC)C([O-])=O)=O)s1
### Response:
CCC(CC)(NC(=O)c1ccc(C)s1)C(=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1cc(N2CCC[NH2+]CC2)nc(CC)n1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](CCC1OCCCO1)Cc1ccccn1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NCc2cnc(Cl)s2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C(F)(F)F)n2nc([C@H]3CCC[NH+]3Cc3cn[nH]c3C(C)(C)C)cc2n1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
c1csc(-c2cc(CSCc3nnnn3C3CC3)no2)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H]([8*])C(N)=O
Fragment 2: [5*][NH+](C)[C@H]([8*])C(N)=O
### Response:
C[NH+](Cc1ccc(Br)cc1)[C@@H](C(N)=O)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(=O)[nH]c(SCC(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)n1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(=O)N[C@H](C)C(=O)NCC1(c2ccc(F)cc2F)CC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)/C(C)=C\C
Fragment 2: [5*]Nc1cnc2c(c1)CN([5*])CC2
### Response:
C/C=C(/C)C(=O)Nc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cccc(NNC(=O)CCCc2cccs2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N1CCN(Cc2ccccc2)CC1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1
Fragment 2: [4*]CCn1cc(N)ccc1=O
### Response:
CC[NH+](CCn1cc(N)ccc1=O)Cc1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(O)[C@H](CCO)C[C@H](CC1)C
### Response:
C[C@H]1CC[C@@H](O)[C@H](CCO)C1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COc1cc(/C=N\NC(=O)C(=O)Nc2cccc3ccccc23)cc(OC)c1OC
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc(-n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nc3ccccc3c2=O)nc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])C1CC1
Fragment 2: [4*]Cc1ccccc1F
### Response:
CS(=O)(=O)Cc1ccc(C(=O)N(Cc2ccccc2F)C2CC2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(C)c1cc(N[C@H](C)C(Nc2ncc(Cl)cc2)=O)cc(c1)OC
### Response:
COc1cc(N[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc(OC)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc([C@@H](O)CCNC(=O)c2ccccc2Br)c(C)o1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cc(OCC(=O)N2CC[NH+](C)CC2)ccc1Br
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1ccc([C@H](O)[C@H](C)NC(=O)c2ccc(Cl)c(OC)c2)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C([O-])c1nc2c(F)cccc2s1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1nc([C@H](Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])c2ccccc2)n[nH]1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
C=CCN/C(C)=[NH+]/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2CCCCc2c[n+](CC(=O)NCc2cccc(Cl)c2)c1
### Response:
O=C(C[n+]1ccc2c(c1)CCCC2)NCc1cccc(Cl)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)c1ccc(CN(C)c2cc(C(C)C)[nH+][nH]2)o1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1n(CCSCC)c(=O)c2c(n1)sc(C)c2
### Response:
CCSCCn1cnc2sc(C)cc2c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cn(C)c1C(=O)N(CC(C)(C)C[NH3+])C)[N+](=O)[O-]
### Response:
CN(CC(C)(C)C[NH3+])C(=O)c1cc([N+](=O)[O-])cn1C |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1cc(C)c2cc(C[NH+](Cc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
C[C@H](Cc1cccc(Cl)c1)[NH2+][C@@H]1CCc2cc(N)ccc21
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCN(CCC)C(=O)NCc1ccc(C)cc1N(C)C
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1CCC[C@@H]1NC(=O)Nc1ccc2c(c1)COC2
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1C
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccnc1)N(CCCN1CCOCC1)C3=O
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)C2
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C(=O)N(C)Cc2cscc2)[nH]c2ccccc21
### Response:
CN(Cc1ccsc1)C(=O)c1cc2ccccc2[nH]1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](C(=O)Nc1cnn(C)c1)N1CC2(CCOCC2)Oc2ccccc2C1=O
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH+]1CCN(c2ccccc2NC(=O)CCn2ccccc2=O)CC1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N/C([O-])=N/S(=O)(=O)c1ccccc1[16*]
Fragment 2: [16*]c1ccccc1
### Response:
CCCCN/C([O-])=N/S(=O)(=O)c1ccccc1-c1ccccc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)C(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Nc1cn[nH]c1NC(=O)Cc1cccc(Br)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1CN(C)C(=O)C[NH+]1CCC(CC1)c1nc2ccccc2s1)C
### Response:
Cc1ccc(CN(C)C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [5*]NCC[8*]
### Response:
C[C@H]1CS(=O)(=O)N(c2cc(C(=O)NCCc3ccc(F)cc3)ccc2Cl)C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](c1ccccc1)C(C)(C)CO
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1ccc(Cl)cc1-n1ncc2c1ncn1nc([C@@H]3CCCO3)nc21
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1cc(F)c(N(C)C[C@H]2CCC[NH+]2CC)cc1)O
### Response:
CC[NH+]1CCC[C@@H]1CN(C)c1ccc(CO)cc1F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(C(=O)NC[C@@](C)([C@H](C)CC)O)Nc1c(cc(cc1)F)F
### Response:
CC[C@@H](C)[C@@](C)(O)CNC(=O)C(=O)Nc1ccc(F)cc1F |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
[NH3+][C@@H](c1c(F)cccc1F)[C@@H]1CCOC2(CCOCC2)C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)c1ccccc1[16*]
Fragment 2: [8*][C@H](C)O
### Response:
C[C@H](O)c1ccccc1N(C)CCS(C)(=O)=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=S(=O)(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)c1cccc(F)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(NC(c2cc(ccc2)S(=O)(N2CCCC2)=O)=O)ccnc(C)c1
### Response:
Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(C(=O)NCC(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1ccc(OC)c(CNC(=O)c2sccc2C)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2NCc2ccccc2)C[C@H]1O
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(Nc1ccc(F)c(F)c1F)c1ccccc1F
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCn1c([C@H](C)NC(=O)COc2cc(C)ccc2C)nc2ccccc21
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(C(=O)c2ccc(O)cc2)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CN[5*]
Fragment 2: [1*]C(=O)CCC
### Response:
CCCC(=O)NCC(=O)N(C)[C@@H](C)c1ccc(C)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)[C@H](NC(=O)CC[NH3+])C(=O)[O-]
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nnc(C[NH+](Cc2cccc(C#N)c2)C[C@H]2CCCO2)n1C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
OC[C@@H]1O[C@H](Sc2nc3ccccc3n2CCOc2ccc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@]1(C)CCCO1
Fragment 2: [5*]NS(=O)(=O)c1cc(CO)ccc1Br
### Response:
C[C@]1(CNS(=O)(=O)c2cc(CO)ccc2Br)CCCO1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1n[nH]c([C@H]2CN(CCCn3c(=O)oc4ccccc43)CCO2)n1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1ccccc1O
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccc(C[4*])c1
Fragment 2: [5*]NCC
### Response:
CCNC(=O)c1cccc(CNS(=O)(=O)c2c(C)c(C)cc(C)c2C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1C=C[C@H]([15*])C1
Fragment 2: [1*]C(=O)c1cc(F)c(Cl)cc1Cl
### Response:
O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1cc(F)c(Cl)cc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1=C2N([C@@H](N1)[C@H]1N=NC(C)=C1)N=C(c1ccccc1)S2
### Response:
CC1=C[C@@H]([C@@H]2NN=C3SC(c4ccccc4)=NN32)N=N1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC[C@H](NC(=O)Cn1nnnc1C[NH+]1CCC(C)CC1)c1ccc(F)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccnc1[14*]
Fragment 2: [1*]C(=O)c1cccnc1N[5*]
### Response:
O=C(NC1CCCCC1)c1cccnc1Nc1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@](COC)(c1ccccc1)NC(c1sc(c(C)c1)C)=O
### Response:
COC[C@](C)(NC(=O)c1cc(C)c(C)s1)c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)CC(C)(C)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCN(C(=O)c1cc(S(=O)(=O)N(C)C)oc1C)c1ccccc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1csc(CS(=O)(=O)[C@H](C)c2ccc(F)cc2)n1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=c1[nH]c(N/N=C/c2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN1CCN(C(=O)[C@H](C)[NH+]2CCCCC2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CC[C@H](C[NH3+])O1
Fragment 2: [5*]N[C@H](CC(C)C)C(=O)OC
### Response:
COC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1CC[C@H](C[NH3+])O1 |
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